REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE RScIDTIPKS RcTAFQcKHS XKYRLSFcRK TcGTc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 1 R C 0.000 176.289 176.300 -0.018 0.000 0.893 1 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 2 S N 0.461 116.151 115.700 -0.015 0.000 2.414 2 S HA 0.211 4.671 4.470 -0.017 0.000 0.267 2 S C -0.269 174.319 174.600 -0.020 0.000 1.165 2 S CA -1.033 57.157 58.200 -0.016 0.000 1.028 2 S CB 0.811 64.004 63.200 -0.011 0.000 1.154 2 S HN -0.082 8.220 8.310 -0.013 0.000 0.472 3 c N 2.464 121.053 118.600 -0.018 0.000 2.322 3 c HA 0.079 4.631 4.570 -0.030 0.000 0.343 3 c C -0.880 173.201 174.090 -0.015 0.000 1.190 3 c CA 0.431 56.747 56.329 -0.021 0.000 1.704 3 c CB -2.879 39.622 42.510 -0.016 0.000 2.293 3 c HN 0.225 8.447 8.230 -0.014 0.000 0.523 4 I N 3.352 123.910 120.570 -0.020 0.000 2.787 4 I HA 0.190 4.358 4.170 -0.003 0.000 0.294 4 I C -1.514 174.596 176.117 -0.011 0.000 1.365 4 I CA -1.606 59.688 61.300 -0.010 0.000 1.029 4 I CB 3.653 41.650 38.000 -0.006 0.000 1.313 4 I HN 0.085 8.276 8.210 -0.031 0.000 0.431 5 D N 3.828 124.233 120.400 0.007 0.000 2.423 5 D HA 0.242 4.891 4.640 0.016 0.000 0.255 5 D C 0.271 176.598 176.300 0.045 0.000 1.174 5 D CA -0.892 53.126 54.000 0.030 0.000 1.008 5 D CB 0.875 41.703 40.800 0.047 0.000 1.101 5 D HN 0.068 8.445 8.370 0.012 0.000 0.516 6 T N -4.780 109.831 114.554 0.096 0.000 2.975 6 T HA 0.033 4.410 4.350 0.046 0.000 0.257 6 T C -0.866 173.863 174.700 0.048 0.000 1.003 6 T CA 0.368 62.515 62.100 0.077 0.000 0.932 6 T CB 0.602 69.538 68.868 0.113 0.000 1.087 6 T HN 0.227 8.570 8.240 0.172 0.000 0.512 7 I N -1.410 119.180 120.570 0.033 0.000 2.562 7 I HA 0.467 4.622 4.170 -0.025 0.000 0.301 7 I C -2.770 173.347 176.117 0.000 0.000 1.003 7 I CA -3.730 57.554 61.300 -0.027 0.000 1.127 7 I CB 1.354 39.265 38.000 -0.147 0.000 1.304 7 I HN -1.001 7.252 8.210 0.072 0.000 0.446 8 P HA -0.053 4.378 4.420 0.019 0.000 0.251 8 P C 0.601 177.924 177.300 0.038 0.000 1.154 8 P CA 0.234 63.346 63.100 0.019 0.000 0.805 8 P CB -0.190 31.520 31.700 0.015 0.000 0.759 9 K N 5.289 125.715 120.400 0.043 0.000 2.259 9 K HA -0.515 3.852 4.320 0.078 0.000 0.206 9 K C 2.062 178.704 176.600 0.071 0.000 1.044 9 K CA 3.383 59.707 56.287 0.062 0.000 0.931 9 K CB -0.591 31.939 32.500 0.049 0.000 0.726 9 K HN 0.505 8.775 8.250 0.034 0.000 0.467 10 S N -1.952 113.779 115.700 0.051 0.000 2.584 10 S HA -0.166 4.331 4.470 0.045 0.000 0.240 10 S C 0.472 175.106 174.600 0.058 0.000 0.975 10 S CA 1.499 59.727 58.200 0.046 0.000 0.949 10 S CB -1.024 62.194 63.200 0.031 0.000 0.761 10 S HN -0.091 8.189 8.310 0.041 0.054 0.536 11 R N -2.144 118.409 120.500 0.087 0.000 2.225 11 R HA 0.111 4.494 4.340 0.071 0.000 0.194 11 R C -0.770 175.621 176.300 0.152 0.000 0.957 11 R CA -0.474 55.693 56.100 0.111 0.000 1.042 11 R CB 0.506 30.884 30.300 0.130 0.000 1.004 11 R HN 0.367 8.466 8.270 0.093 0.228 0.509 12 c N 1.968 120.701 118.600 0.221 0.000 2.573 12 c HA -0.077 4.626 4.570 0.221 0.000 0.369 12 c C -0.245 173.884 174.090 0.065 0.000 1.205 12 c CA 0.496 56.959 56.329 0.224 0.000 1.535 12 c CB -2.642 40.040 42.510 0.286 0.000 2.159 12 c HN -0.352 7.879 8.230 0.192 0.114 0.558 13 T N 3.731 118.265 114.554 -0.034 0.000 2.944 13 T HA 0.285 4.655 4.350 0.033 0.000 0.284 13 T C 0.708 175.402 174.700 -0.011 0.000 1.010 13 T CA -1.714 60.390 62.100 0.007 0.000 1.025 13 T CB 3.202 72.108 68.868 0.064 0.000 1.079 13 T HN -0.476 7.670 8.240 -0.157 0.000 0.516 14 A N 2.238 125.082 122.820 0.040 0.000 2.234 14 A HA -0.203 4.140 4.320 0.038 0.000 0.216 14 A C 0.168 177.802 177.584 0.082 0.000 1.167 14 A CA 2.007 54.076 52.037 0.053 0.000 0.698 14 A CB -0.761 18.277 19.000 0.065 0.000 0.779 14 A HN 0.694 8.873 8.150 0.049 0.000 0.475 15 F N -2.334 117.559 119.950 -0.095 0.000 2.374 15 F HA 0.027 4.479 4.527 -0.124 0.000 0.291 15 F C 1.074 176.757 175.800 -0.195 0.000 1.084 15 F CA 1.617 59.486 58.000 -0.219 0.000 1.413 15 F CB 0.815 39.592 39.000 -0.372 0.000 1.099 15 F HN -0.577 7.697 8.300 0.121 0.098 0.534 16 Q N 0.630 119.846 119.800 -0.973 0.000 2.172 16 Q HA -0.305 3.082 4.340 -1.589 0.000 0.200 16 Q C 1.753 177.431 176.000 -0.536 0.000 0.964 16 Q CA 3.753 58.866 55.803 -1.149 0.000 0.855 16 Q CB -0.240 27.719 28.738 -1.299 0.000 0.918 16 Q HN -0.300 7.566 8.270 -0.506 0.100 0.444 17 c N -2.515 115.940 118.600 -0.241 0.000 2.546 17 c HA -0.061 4.522 4.570 0.022 0.000 0.275 17 c C 0.573 174.661 174.090 -0.004 0.000 1.393 17 c CA 0.066 56.372 56.329 -0.038 0.000 1.703 17 c CB -2.703 39.819 42.510 0.020 0.000 1.710 17 c HN -0.091 7.985 8.230 -0.228 0.017 0.581 18 K N -0.630 119.778 120.400 0.013 0.000 2.504 18 K HA 0.105 4.437 4.320 0.020 0.000 0.203 18 K C 1.518 178.125 176.600 0.012 0.000 1.350 18 K CA 1.456 57.791 56.287 0.080 0.000 0.953 18 K CB 1.439 34.062 32.500 0.205 0.000 1.243 18 K HN -0.509 7.482 8.250 -0.069 0.218 0.534 19 H N -2.477 116.467 119.070 -0.209 0.000 2.476 19 H HA 0.060 4.593 4.556 -0.038 0.000 0.292 19 H C 0.446 175.672 175.328 -0.170 0.000 1.019 19 H CA 0.698 56.655 56.048 -0.153 0.000 1.330 19 H CB 1.136 30.828 29.762 -0.117 0.000 1.451 19 H HN 0.296 8.563 8.280 0.150 0.103 0.535 23 Y N 1.337 121.725 120.300 0.146 0.000 2.243 23 Y HA -0.250 4.513 4.550 0.354 0.000 0.293 23 Y C 1.693 177.625 175.900 0.054 0.000 1.124 23 Y CA 3.390 61.593 58.100 0.172 0.000 1.159 23 Y CB 0.645 39.158 38.460 0.089 0.000 1.008 23 Y HN -0.558 7.891 8.280 0.469 0.111 0.527 24 R N -4.141 116.458 120.500 0.165 0.000 2.319 24 R HA -0.131 4.376 4.340 0.080 -0.118 0.204 24 R C -0.402 175.904 176.300 0.010 0.000 0.954 24 R CA 1.264 57.409 56.100 0.075 0.000 1.066 24 R CB 0.172 30.507 30.300 0.059 0.000 0.991 24 R HN -0.209 8.173 8.270 0.187 0.000 0.486 25 L N -10.517 110.685 121.223 -0.035 0.000 3.616 25 L HA 0.411 4.706 4.340 -0.075 0.000 0.363 25 L C -1.389 175.364 176.870 -0.194 0.000 1.344 25 L CA 0.333 55.121 54.840 -0.087 0.000 0.997 25 L CB -0.147 41.877 42.059 -0.058 0.000 1.365 25 L HN -0.865 7.144 8.230 -0.030 0.203 0.607 26 S N -0.861 114.649 115.700 -0.315 0.000 4.257 26 S HA 0.121 4.304 4.470 -0.479 0.000 0.208 26 S C 0.312 174.440 174.600 -0.787 0.000 1.152 26 S CA 1.630 59.444 58.200 -0.645 0.000 1.110 26 S CB 1.411 64.019 63.200 -0.986 0.000 1.434 26 S HN -0.599 7.570 8.310 -0.235 0.000 0.509 27 F N -0.734 119.048 119.950 -0.280 0.000 2.453 27 F HA 0.250 4.625 4.527 -0.253 0.000 0.284 27 F C 0.789 176.445 175.800 -0.241 0.000 1.065 27 F CA 0.990 58.771 58.000 -0.365 0.000 1.411 27 F CB 1.081 39.610 39.000 -0.784 0.000 1.131 27 F HN -0.423 7.530 8.300 -0.579 0.000 0.582 28 c N 1.217 119.809 118.600 -0.013 0.000 2.700 28 c HA 0.149 4.763 4.570 0.074 0.000 0.529 28 c C -0.077 174.028 174.090 0.025 0.000 1.093 28 c CA -1.165 55.207 56.329 0.070 0.000 1.320 28 c CB -2.983 39.649 42.510 0.203 0.000 1.478 28 c HN 0.106 8.190 8.230 -0.043 0.120 0.598 29 R N 5.259 125.753 120.500 -0.011 0.000 3.541 29 R HA -0.010 4.317 4.340 -0.022 0.000 0.277 29 R C -1.032 175.265 176.300 -0.004 0.000 1.539 29 R CA 0.236 56.323 56.100 -0.022 0.000 1.338 29 R CB -1.543 28.727 30.300 -0.051 0.000 1.343 29 R HN -0.155 8.253 8.270 -0.017 -0.148 0.623 30 K N -4.233 116.176 120.400 0.014 0.000 2.623 30 K HA -0.011 4.315 4.320 0.010 0.000 0.162 30 K C 1.091 177.707 176.600 0.027 0.000 2.231 30 K CA 0.996 57.293 56.287 0.016 0.000 1.364 30 K CB -0.491 32.017 32.500 0.014 0.000 2.500 30 K HN -0.665 7.506 8.250 0.026 0.094 0.525 31 T N 3.958 118.536 114.554 0.041 0.000 2.652 31 T HA -0.240 4.134 4.350 0.040 0.000 0.267 31 T C 0.942 175.670 174.700 0.046 0.000 1.039 31 T CA 3.232 65.361 62.100 0.048 0.000 1.153 31 T CB -0.478 68.432 68.868 0.070 0.000 0.863 31 T HN 0.178 8.445 8.240 0.045 0.000 0.428 32 c N -0.189 118.444 118.600 0.054 0.000 2.525 32 c HA -0.102 4.496 4.570 0.046 0.000 0.279 32 c C 0.543 174.651 174.090 0.031 0.000 1.437 32 c CA 0.251 56.608 56.329 0.047 0.000 1.704 32 c CB -2.452 40.093 42.510 0.058 0.000 1.672 32 c HN -0.119 8.150 8.230 0.064 0.000 0.582 33 G N 0.444 109.259 108.800 0.026 0.000 2.283 33 G HA2 -0.392 3.660 3.960 0.015 0.000 0.280 33 G HA3 -0.392 3.578 3.960 0.016 0.000 0.280 33 G C 0.506 175.413 174.900 0.012 0.000 1.029 33 G CA 1.483 46.593 45.100 0.017 0.000 0.840 33 G HN -0.060 8.060 8.290 0.029 0.187 0.505 34 T N -1.705 112.856 114.554 0.012 0.000 3.088 34 T HA -0.100 4.253 4.350 0.005 0.000 0.259 34 T C 0.642 175.339 174.700 -0.004 0.000 1.122 34 T CA 0.458 62.561 62.100 0.004 0.000 1.095 34 T CB 0.250 69.121 68.868 0.004 0.000 0.930 34 T HN -0.212 8.018 8.240 0.016 0.019 0.508 35 c N 0.000 118.598 118.600 -0.003 0.000 0.000 35 c HA 0.000 4.563 4.570 -0.012 0.000 0.000 35 c CA 0.000 56.324 56.329 -0.008 0.000 0.000 35 c CB 0.000 42.504 42.510 -0.009 0.000 0.000 35 c HN 0.000 8.180 8.230 0.002 0.051 0.000